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Molecule
Ethoxycarbonyl Isothiocyanate
CAS: 16182-04-0 · C4H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16182-04-0
- Molecular Formula
- C4H5NO2S
- Molecular Mass
- 131.16 g/mol
Identifiers
CAS Registry Number
16182-04-0
SMILES
CCOC(=O)N=C=S
InChI Key
BDTDECDAHYOJRO-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
Names and Synonyms
- Ethoxycarbonyl Isothiocyanate Synonym
- Carbon(isothiocyanatidic) acid, ethyl ester Synonym
- Carbonic acid, monoanhydride with isothiocyanic acid, ethyl ester Synonym
- Carbonic acid, ethyl ester, anhydride with isothiocyanic acid Synonym
- Ethyl isothiocyanatoformate Synonym
- Carbethoxyisothiocyanate Synonym
- Ethoxycarbonyl isothiocyanate Synonym
- Carbonic acid ethyl ester isothiocyanate Synonym
- Ethoxycarbonyl mustard oil Synonym
- NSC 158480 Synonym
- Ethyl isothiocyanatocarbonate Synonym
- Ethyl carbonisothiocyanatidate Synonym
- O-Ethyl carbonisothiocyanatidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.16 g/mol | CAS Common Chemistry |
| 131.156 g/mol | RDKit | |
| 131.149 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N=C=S)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDTDECDAHYOJRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethoxycarbonyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.2457 | RDKit |
| Molar Refractivity | 32.047999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.0040994 g/mol | RDKit |
| Boiling Point | 56 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 131.16 g/mol. Edit any field — others recompute live.
